4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine

C21H26BrNO2 — CID 1067845

IUPAC4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine
SMILESCOc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H26BrNO2/c1-24-20-14-21(25-2)19(22)13-18(20)15-23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3
InChIKeyAAMIRUAPNCAFAU-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.92
Rot. Bonds6

About 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine

4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine (PubChem CID 1067845) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine
PubChem CID1067845
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine
SMILESCOc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H26BrNO2/c1-24-20-14-21(25-2)19(22)13-18(20)15-23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3
InChIKeyAAMIRUAPNCAFAU-UHFFFAOYSA-N
XLogP4.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine (CID 1067845) is 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine is COc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine?
The InChIKey is AAMIRUAPNCAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-24-20-14-21(25-2)19(22)13-18(20)15-23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3.
What are the key properties of 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine?
4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine has a molecular weight of 404.35 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 1067845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).